3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
1.9540 -0.7925 1.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1804 -0.2911 1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1993 -1.2502 1.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4610 -1.8527 -0.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7809 0.3148 0.5466 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1535 -1.3027 -0.7441 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7560 0.9821 -0.0107 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3723 0.2247 -0.7524 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6684 0.2990 0.1058 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9917 0.2571 1.3289 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1400 0.7953 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0574 1.7531 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3291 2.4324 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6272 0.6868 -2.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9119 2.6013 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5534 -0.6000 -0.1993 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8415 -0.2976 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3851 -0.5045 1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6488 -0.2321 -2.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8189 -0.5509 -1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9388 3.5066 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0494 -0.7867 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1419 -0.5469 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9068 -0.4912 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8557 -1.2776 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1760 -0.8225 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7098 -2.2539 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0834 -0.8360 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4580 0.9306 2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8497 1.5265 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1695 0.9060 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8495 1.7521 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4731 2.2700 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2920 0.6686 -2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9946 1.7196 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6971 2.3208 2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2350 3.6491 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1269 -1.3591 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1681 -1.1731 -3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0046 0.2461 -3.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6888 -0.9610 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8121 3.4261 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5656 4.5093 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6393 -0.0852 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6717 -1.6331 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1497 -0.7782 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8516 -3.3183 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5328 -1.6953 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6940 -2.1039 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 18 2 0 0 0 0
4 23 1 0 0 0 0
4 27 1 0 0 0 0
5 23 2 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 21 2 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 22 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 6-(furan-3-yl)-16-methylidene-2-oxo-3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadec-12-ene-13-carboxylate
4.2 InChl
InChI=1S/C21H22O6/c1-12-6-8-20-14(17(22)24-2)4-3-5-16(20)21(12)10-15(13-7-9-25-11-13)26-19(21)27-18(20)23/h4,7,9,11,15-16,19H,1,3,5-6,8,10H2,2H3
4.3 InChlKey
FFWVQGRKTCTNRG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CCCC2C13CCC(=C)C24CC(OC4OC3=O)C5=COC=C5
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
